methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C23H25N17O5 — CID 135979354

IUPACmethyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)n2)c1N
InChIInChI=1S/C23H25N17O5/c1-9-14(31-33-18-11(13(42)8-41)6-26-37(18)3)16(24)39(35-9)21-28-22(30-23(44)29-21)40-17(25)15(10(2)36-40)32-34-19-12(20(43)45-5)7-27-38(19)4/h6-7,41H,8,24-25H2,1-5H3,(H,28,29,30,44)/b33-31+,34-32+
InChIKeyGGLRLXKELFUNJK-FMWAKIAMSA-N
MW619.57 g/mol
LogP0.99
Rot. Bonds9

About methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979354) has the molecular formula C23H25N17O5 and a molecular weight of 619.57 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID135979354
Molecular FormulaC23H25N17O5
Molecular Weight619.57 g/mol
Exact Mass619.22
IUPAC Namemethyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)n2)c1N
InChIInChI=1S/C23H25N17O5/c1-9-14(31-33-18-11(13(42)8-41)6-26-37(18)3)16(24)39(35-9)21-28-22(30-23(44)29-21)40-17(25)15(10(2)36-40)32-34-19-12(20(43)45-5)7-27-38(19)4/h6-7,41H,8,24-25H2,1-5H3,(H,28,29,30,44)/b33-31+,34-32+
InChIKeyGGLRLXKELFUNJK-FMWAKIAMSA-N
XLogP0.99
TPSA295.26 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.57
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979354) is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)n2)c1N.
What is the InChIKey of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is GGLRLXKELFUNJK-FMWAKIAMSA-N. The full InChI is InChI=1S/C23H25N17O5/c1-9-14(31-33-18-11(13(42)8-41)6-26-37(18)3)16(24)39(35-9)21-28-22(30-23(44)29-21)40-17(25)15(10(2)36-40)32-34-19-12(20(43)45-5)7-27-38(19)4/h6-7,41H,8,24-25H2,1-5H3,(H,28,29,30,44)/b33-31+,34-32+.
What are the key properties of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 619.57 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).